5-methyl-1,3,4-oxadiazol-2-ol

• ChemBase ID: 58229
• Molecular Formular: C3H4N2O2
• Molecular Mass: 100.07606
• Monoisotopic Mass: 100.02727738
• SMILES: n1nc(oc1C)O
• Canonical SMILES: Cc1nnc(o1)O
• InChI: InChI=1S/C3H4N2O2/c1-2-4-5-3(6)7-2/h1H3,(H,5,6)
• InChIKey: NNXROHRFMWHXNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1,3,4-oxadiazol-2-ol
• IUPAC Traditional name: 5-methyl-1,3,4-oxadiazol-2-ol
• Synonyms: 5-Methyl-1,3,4-oxadiazol-2-ol

Database IDs

• CAS Number: 3069-67-8
• MDL Number: MFCD15143213
• PubChem SID: 162062992
• PubChem CID: 5323974

CALCULATED PROPERTIES

• Acid pKa: 3.9750636
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8732636
• LogD (pH = 7.4): -2.2746067
• Log P: -0.54156506
• Molar Refractivity: 22.8785 cm^3
• Polarizability: 8.009242 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false